Network
for
Computational
Nanotechnology
&
c-PRIMED
Seminar
Series
Dr. Paul
Saxe
Network
for
Computational
Nanotechnology
&
c-PRIMED
Seminar
Series
Dr. Paul
Saxe
President and CEO, Materials Design
Friday,
October
16th at
3:30pm
Neil Armstrong Hall of Engineering, Room 1010
Atomistic
Modeling: Past,
Present, and
Future, MGI,
ICME, etc.
I will
present a
perspective on
atomistic modeling
— tools
using quantum
methods such
as DFT, as
well as
molecular dynamics
and Monte
Carlo methods
based on
forcefields —
over the
past 30 years
or so.
While we
are all
caught up
in the
present, it
is important
to remember
and realize
how extraordinary the
progress has
been over
time, both
in the
underlying computational
power and
in the methods
and techniques.
This then
leads directly
to what
the future
will look
like, how
these tools and
others will
fit into
the framework
envisaged by
the Material
Genome Initiative
(MGI), ICME, etc.
I have
made my
living selling
this software
commercially for
the past
25 years,
starting and running
a company
to enable
this technology
for industrial
use, and
so bring
a different
and hopefully useful
perspective to
the challenges
ahead, both
for atomistic
modeling but
also for
MGI and
ICME in the larger sense of their goal of transforming how industry approaches materials innovation.
Dr. Paul
Saxe started
his career
in quantum
chemistry, receiving
his Ph.D.
from UC
Berkeley in 1982
under the
guidance of
Henry F
“Fritz” Schaefer
III. His
work focused
primarily on
method development, pioneering
some of
the early
implementations of
e.g. SCF
second derivatives
and CI gradients.
He continued
this work
at an
NRC/NAS postdoctoral
position with
the Ballistics
Research Lab (now
the Army
Research Lab)
in Aberdeen,
MD and
then as
a staff
scientist at
Los Alamos National
Lab. In
1987 he
moved to
a startup
company BioDesign,
started by
Prof Bill
Goddard of Caltech,
switching his
focus to
molecular dynamics
for drug
design, polymer
as well
as materials applications.
In 1990
he moved
to Biosym,
managing all
the computational
codes which
ranged from Discover,
the leading
commercial MD
code, to
quantum codes
such as
DMol and
Turbomole. Biosym and
BioDesign —
now MSI
— subsequently
merged to
for Accelrys
which is
now Biovia,
a part of Dassault Systemes.
Dr. Saxe
along with
Drs. Erich
Wimmer and
John Harris
left Biosym/MSI
in 1998
to found Materials
Design with
the explicit
goal of
creating a
complete suite
of atomistic
modeling tools
for materials science
and engineering.
Materials Design
has grown
to 28
employees in
the US
and Europe. MedeA,
which is
a comprehensive
environment for
atomistic modeling,
is used
worldwide at about
400 sites,
including about
100 industrial
companies in
areas ranging
from energy
— nuclear and
oil &
gas —
automotive, aerospace,
chemical and
electronics industries,
with applications
to metallurgy, corrosion, catalysis, semiconductors, polymers, fluids, etc.
President and CEO, Materials Design
Friday,
October
16th at
3:30pm
Neil Armstrong Hall of Engineering, Room 1010
Atomistic
Modeling: Past,
Present, and
Future, MGI,
ICME, etc.
I will
present a
perspective on
atomistic modeling
— tools
using quantum
methods such
as DFT, as
well as
molecular dynamics
and Monte
Carlo methods
based on
forcefields —
over the
past 30 years
or so.
While we
are all
caught up
in the
present, it
is important
to remember
and realize
how extraordinary the
progress has
been over
time, both
in the
underlying computational
power and
in the methods
and techniques.
This then
leads directly
to what
the future
will look
like, how
these tools and
others will
fit into
the framework
envisaged by
the Material
Genome Initiative
(MGI), ICME, etc.
I have
made my
living selling
this software
commercially for
the past
25 years,
starting and running
a company
to enable
this technology
for industrial
use, and
so bring
a different
and hopefully useful
perspective to
the challenges
ahead, both
for atomistic
modeling but
also for
MGI and
ICME in the larger sense of their goal of transforming how industry approaches materials innovation.
Dr. Paul
Saxe started
his career
in quantum
chemistry, receiving
his Ph.D.
from UC
Berkeley in 1982
under the
guidance of
Henry F
“Fritz” Schaefer
III. His
work focused
primarily on
method development, pioneering
some of
the early
implementations of
e.g. SCF
second derivatives
and CI gradients.
He continued
this work
at an
NRC/NAS postdoctoral
position with
the Ballistics
Research Lab (now
the Army
Research Lab)
in Aberdeen,
MD and
then as
a staff
scientist at
Los Alamos National
Lab. In
1987 he
moved to
a startup
company BioDesign,
started by
Prof Bill
Goddard of Caltech,
switching his
focus to
molecular dynamics
for drug
design, polymer
as well
as materials applications.
In 1990
he moved
to Biosym,
managing all
the computational
codes which
ranged from Discover,
the leading
commercial MD
code, to
quantum codes
such as
DMol and
Turbomole. Biosym and
BioDesign —
now MSI
— subsequently
merged to
form Accelrys
which is
now Biovia,
a part of Dassault Systemes.
Dr. Saxe
along with
Drs. Erich
Wimmer and
John Harris
left Biosym/MSI
in 1998
to found Materials
Design with
the explicit
goal of
creating a
complete suite
of atomistic
modeling tools
for materials science
and engineering.
Materials Design
has grown
to 28
employees in
the US
and Europe. MedeA,
which is
a comprehensive
environment for
atomistic modeling,
is used
worldwide at about
400 sites,
including about
100 industrial
companies in
areas ranging
from energy
— nuclear and
oil &
gas —
automotive, aerospace,
chemical and
electronics industries,
with applications
to metallurgy, corrosion, catalysis, semiconductors, polymers, fluids, etc.